(2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine

C21H25FN2O — CID 67584982

IUPAC(2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
SMILESCC1Cc2cc(F)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1
InChIInChI=1S/C21H25FN2O/c1-14-10-17-12-19(22)13-18(21(17)25-14)11-16-8-5-9-24(23)20(16)15-6-3-2-4-7-15/h2-4,6-7,12-14,16,20H,5,8-11,23H2,1H3/t14?,16-,20+/m0/s1
InChIKeyVMVDTFHNRUMGRU-PNKJRWENSA-N
MW340.44 g/mol
LogP4.02
Rot. Bonds3

About (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine

(2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine (PubChem CID 67584982) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine.

Molecular Properties

Compound Name(2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
PubChem CID67584982
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name(2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
SMILESCC1Cc2cc(F)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1
InChIInChI=1S/C21H25FN2O/c1-14-10-17-12-19(22)13-18(21(17)25-14)11-16-8-5-9-24(23)20(16)15-6-3-2-4-7-15/h2-4,6-7,12-14,16,20H,5,8-11,23H2,1H3/t14?,16-,20+/m0/s1
InChIKeyVMVDTFHNRUMGRU-PNKJRWENSA-N
XLogP4.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
The IUPAC name of (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine (CID 67584982) is (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine.
What is the SMILES notation for (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
The canonical SMILES for (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine is CC1Cc2cc(F)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.
What is the InChIKey of (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
The InChIKey is VMVDTFHNRUMGRU-PNKJRWENSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-14-10-17-12-19(22)13-18(21(17)25-14)11-16-8-5-9-24(23)20(16)15-6-3-2-4-7-15/h2-4,6-7,12-14,16,20H,5,8-11,23H2,1H3/t14?,16-,20+/m0/s1.
What are the key properties of (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
(2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine has a molecular weight of 340.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine is sourced from PubChem (CID 67584982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).